Electronic Correlation Induced Expansion of Compensated Electron and Hole Fermi Pockets in delta-Plutonium

Abstract

Plutonium is a critically important material as the behavior of its 5f-electrons stands midway between the metallic-like itinerant character of the light actinides and localized atomic-core-like character of the heavy actinides. The delta-phase of plutonium (delta-Pu), while still itinerant, has a large coherent Kondo peak and strong electronic correlations coming from its near-localized character. Using sophisticated Gutwiller wavefunction and dynamical mean-field theory correlated theories, we study for the first time the Fermi surface and associated mass renormalizations of delta-Pu together with calculations of the de Haas-van Alphen (dHvA) frequencies. We find a large (200%) correlation-induced volume expansion in both the hole and electron pockets of the Fermi surface in addition to an intermediate mass enhancement. All of the correlated electron theories predict, approximately, the same hole pocket placement in the Brillouin zone, which is different from that obtained in conventional density-functional band-structure theory, whereas the electron pockets from all theories are in, roughly, the same place.

arXiv comment7 pages with 3 jpg figures embedded, plus supplementary information

References in corpus (21)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• What is the valence of a correlated solid? The double life of delta-plutonium
• Numerical extraction of de Haas - van Alphen frequencies from calculated band energies
• Absence of magnetic moments in plutonium
• Ground State Theory of delta-Pu
• Electronic Correlation and Magnetism in the Ferromagnetic Metal Fe3GeTe2
• The Valence-Fluctuating Ground State of Plutonium
• Quasi-two-dimensional Fermi surfaces and unitary spin-triplet pairing in the heavy fermion superconductor UTe${}_2$
• Multiple quantum phase transitions in a heavy fermion antiferromagnet
• Fermi surface reconstruction and multiple quantum phase transitions in the antiferromagnet CeRhIn${}_5$
• Modeling the actinides with disordered local moments
• Slave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application to UO${}_2$
• Site-Selective Electronic Correlation in alpha-Plutonium Metal
• Spectral Properties of delta-Plutonium: Sensitivity to 5f Occupancy
• Electronic Structure and Correlation Effects in PuCoIn5 as compared to PuCoGa5
• A Full-Potential-Linearized-Augmented-Plane-Wave Electronic Structure Study of delta-Plutonium and the (001) Surface
• Ab-initio Gutzwiller method: first application to Plutonium
• Site and orbital selective correlations in $\beta$-Pu
• Fermi surface topology and de Hass-van Alphen orbits in PuIn${}_3$ and PuSn${}_3$ compounds
• New limits on the ordered moments in alpha-Pu and Ga-stabilized delta-Pu

Cited by in corpus (8)

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• Prediction of Spin Polarized Fermi Arcs in Quasiparticle Interference of CeBi
• Temperature-driven hidden 5f itinerant-localized crossover in heavy-fermion compound PuIn3
• Collapse of quasiparticle multiplets and $5f$ itinerant-localized crossovers in cubic phase Pu${}_3$Ga
• Novel correlated 5f electronic states in cubic AnSn3 (An=U, Np, Pu) intermetallics
• First-Principles Study of the Fermi Surface Topology of CeCu${}_2$Si${}_2$